论文信息 - Gibbs function continuation for the stable computation of chemical equilibrium

Gibbs function continuation for the stable computation of chemical equilibrium

We consider the computation of the chemical equilibrium state of an ideal gas mixture of given elemental composition, with and without general linear constraints on the species present. While computer programs to solve these problems have been available for more than 30 years, it is found that they are not always successful in determining the chemical equilibrium state in the presence of constraints. We present here the new method of Gibbs function continuation, which is guaranteed to determine the chemical equilibrium state for all well-posed constrained and unconstrained problems.

Stephen B. Pope

[1] James C. Keck,et al. Constrained-equilibrium calculations for chemical systems subject to generalized linear constraints using the NASA and STANJAN equilibrium programs , 1997 .

[2] Stephen B. Pope,et al. Implementation of combustion chemistry by in situ adaptive tabulation of rate-controlled constrained equilibrium manifolds , 2002 .

[3] Sanford Gordon,et al. Computer program for calculation of complex chemical equilibrium compositions , 1972 .

[4] J. Keck. Rate-controlled constrained-equilibrium theory of chemical reactions in complex systems☆ , 1990 .

[5] James C. Keck,et al. Rate-controlled partial-equilibrium method for treating reacting gas mixtures , 1971 .

[6] Stephen B. Pope. The Computation of Constrained and Unconstrained Equilibrium Compositions of Ideal Gas Mixtures using Gibbs Function Continuation , 2003 .

[7] W. C. Reynolds,et al. The Element Potential Method for Chemical Equilibrium Analysis : Implementation in the Interactive Program STANJAN, Version 3 , 1986 .

[8] P. Glarborg,et al. Chemically Reacting Flow : Theory and Practice , 2003 .